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	hartrees
Energy at 0K	-377.067650
Energy at 298.15K
HF Energy	-377.067650
Nuclear repulsion energy	121.240612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3130	3130	17.15	85.54	0.24	0.38
2	A'	3116	3116	0.04	119.17	0.30	0.46
3	A'	3049	3049	20.80	238.06	0.10	0.17
4	A'	1498	1498	2.14	6.40	0.74	0.85
5	A'	1482	1482	1.58	5.74	0.73	0.84
6	A'	1413	1413	5.32	2.66	0.68	0.81
7	A'	1242	1242	71.42	15.73	0.34	0.51
8	A'	1080	1080	0.10	3.76	0.48	0.65
9	A'	980	980	14.12	3.92	0.59	0.74
10	A'	522	522	6.60	27.44	0.24	0.39
11	A'	257	257	1.03	3.35	0.34	0.51
12	A"	3189	3189	3.75	33.20	0.75	0.86
13	A"	3146	3146	7.30	65.81	0.75	0.86
14	A"	1485	1485	11.45	7.72	0.75	0.86
15	A"	1263	1263	0.39	0.86	0.75	0.86
16	A"	1000	1000	0.20	2.12	0.75	0.86
17	A"	750	750	5.49	0.05	0.75	0.86
18	A"	255	255	0.00	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.603	-1.430	0.000
C2	-0.575	-2.370	0.000
I3	0.000	0.636	0.000
H4	1.223	-1.535	0.885
H5	1.223	-1.535	-0.885
H6	-0.215	-3.402	0.000
H7	-1.198	-2.229	0.882
H8	-1.198	-2.229	-0.882

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5072	2.1529	1.0854	1.0854	2.1345	2.1591	2.1591
C2	1.5072		3.0606	2.1712	2.1712	1.0932	1.0887	1.0887
I3	2.1529	3.0606		2.6441	2.6441	4.0438	3.2290	3.2290
H4	1.0854	2.1712	2.6441		1.7701	2.5172	2.5188	3.0767
H5	1.0854	2.1712	2.6441	1.7701		2.5172	3.0767	2.5188
H6	2.1345	1.0932	4.0438	2.5172	2.5172		1.7660	1.7660
H7	2.1591	1.0887	3.2290	2.5188	3.0767	1.7660		1.7638
H8	2.1591	1.0887	3.2290	3.0767	2.5188	1.7660	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.299	C1	C2	H7	111.537
C1	C2	H8	111.537	C2	C1	I3	112.284
C2	C1	H4	112.737	C2	C1	H5	112.737
I3	C1	H4	104.607	I3	C1	H5	104.607
H4	C1	H5	109.260	H6	C2	H7	108.074
H6	C2	H8	108.074	H7	C2	H8	108.198

All results from a given calculation for C₂H₅I (Ethyl iodide)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.211
2	C	-0.228
3	I	-0.112
4	H	0.138
5	H	0.138
6	H	0.085
7	H	0.095
8	H	0.095

	x	y	z	Total
	0.381	-2.020	0.000	2.055
CHELPG
AIM
ESP

	x	y	z
x	7.126	-0.181	0.000
y	-0.181	11.003	0.000
z	0.000	0.000	6.699

<r²>	120.177
(<r²>)^1/2	10.963

All results from a given calculation for C2H5I (Ethyl iodide)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₅I (Ethyl iodide)